DOI: 10.14469/hpc/6599 Metadata

Created: 2020-01-02 08:50

Last modified: 2020-01-04 09:44

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

DOI	Description
10.14469/hpc/177	Computation data for Henry Rzepa's blog

Members

DOI	Description
10.14469/hpc/6598	NN(2+) 7Σu excited state, CCSD(T)/Def2-TZVPP, stretch 933 cm-1.
10.14469/hpc/6601	CN(1+) 7Σ state, CCSD(T)/Def2-TZVPP, stretch = 759 cm-1.
10.14469/hpc/6600	CC 7Σu excited state, CCSD(T)/Def2-TZVPP, stretch 1054 cm-1.
10.14469/hpc/6602	BN 7Σ state, CCSD(T)/Def2-TZVPP, stretch 48 cm-1.
10.14469/hpc/6603	CB(1-) 7Σ state, CCSD(T)/Def2-TZVPP, stretch = 699 cm-1.
10.14469/hpc/6604	BeO 7Σ CCSD(T)/Def2-TZVPP stretch 363 cm-1.
10.14469/hpc/6606	BO(1+), 7Σ, CCSD(T)/Def2-TZVPP.
10.14469/hpc/6607	LiF 7Σ, CCSD(T)/Def2-TZVPP
10.14469/hpc/6609	CC 7Σu excited state, CCSD(T)/Def2-QZVPP, stretch 1063 cm-1
10.14469/hpc/6611	NN 7Σu excited state, CCSD(T)/Def2-TZVPP, stretch 21 cm-1.
10.14469/hpc/6615	BB(2-) 7Σu state, CCSF(T)/Def2-TZVPP, stretch = 638 cm-1
10.14469/hpc/6616	BeC(2-) 7Σ, CCSD(T)/Def2-TZVPP, stretch = 182 cm-1
10.14469/hpc/6618	CN(-) 7Σ state, CCSD(T)/Def2-TZVPP, stretch = 50 cm-1
10.14469/hpc/6631	BeO 7Σ CCSD(T)/Def2-QZVPP stretch 348 cm-1.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/6605	Blog: Comment on “Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces”: The 7Σ heptet excited states for related molecules.
References	10.26434/chemrxiv.11446224.v1	Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

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